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Polytypism in the ground state structure of the Lennard-Jonesium

Pártay, L. B., Ortner, C., Bartók, A. P., Pickard, C. J. and Csányi, G. (2017) Polytypism in the ground state structure of the Lennard-Jonesium. Physical Chemistry Chemical Physics, 19 (29). pp. 19369-19376. ISSN 1463-9076

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To link to this item DOI: 10.1039/c7cp02923c

Abstract/Summary

We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and $9R$. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:71675
Publisher:Royal Society of Chemistry

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